FMO DATABASE

FMODB ID: 66QNZ

Calculation Name: 4PVC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PVC

Chain ID: A

ChEMBL ID:

UniProt ID: Q12068

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5411568.435079
FMO2-HF: Nuclear repulsion	5278030.544489
FMO2-HF: Total energy	-133537.89059
FMO2-MP2: Total energy	-133929.130242

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-23.711	-16.347	12.573	-5.914	-14.022	0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.037

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	VAL	0	-0.004	0.007	3.252	-4.840	-2.520	0.131	-1.033	-1.417	-0.002
4	A	4	PHE	0	0.032	0.003	4.997	0.588	0.647	-0.001	-0.005	-0.053	0.000
5	A	5	VAL	0	0.014	0.002	8.310	0.047	0.047	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.025	-0.013	11.242	0.066	0.066	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.022	-0.006	14.514	0.035	0.035	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.034	0.006	14.192	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.007	-0.003	15.964	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.005	0.004	18.965	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.005	-0.012	19.544	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.061	0.018	16.733	0.023	0.023	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.006	0.012	15.303	0.041	0.041	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.014	-0.001	14.822	0.072	0.072	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.009	-0.012	16.009	0.081	0.081	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.031	-0.003	10.811	0.060	0.060	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.010	-0.006	11.249	0.112	0.112	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.853	-0.945	11.664	0.640	0.640	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.049	-0.030	12.236	0.083	0.083	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.005	0.005	6.181	0.130	0.130	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.026	-0.014	7.899	0.315	0.315	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.859	0.943	9.842	-0.449	-0.449	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.893	-0.941	8.196	1.118	1.118	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.930	-0.960	7.315	1.745	1.745	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.054	-0.021	2.439	-1.772	-0.279	2.645	-1.039	-3.098	-0.002
26	A	26	LYS	1	0.872	0.936	3.104	-12.827	-10.677	0.155	-1.090	-1.215	0.011
27	A	27	VAL	0	0.007	0.004	5.180	-0.828	-0.841	-0.001	-0.008	0.022	0.000
28	A	28	ILE	0	0.027	0.022	7.936	0.014	0.014	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.046	0.019	10.325	-0.127	-0.127	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.028	0.018	13.060	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.022	0.004	16.191	0.026	0.026	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.912	0.967	19.812	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.005	-0.009	23.056	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.069	0.014	22.522	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.885	-0.928	23.963	0.067	0.067	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.855	0.920	22.916	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.017	0.012	19.823	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.846	-0.934	20.164	0.153	0.153	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.014	0.004	22.437	0.025	0.025	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.040	-0.015	16.738	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.026	-0.026	16.446	0.035	0.035	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.911	-0.939	18.563	0.235	0.235	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.069	-0.030	20.835	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.027	-0.024	15.690	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.028	-0.008	17.249	0.065	0.065	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.054	-0.031	18.341	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.042	0.025	12.473	0.110	0.110	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.067	0.030	13.572	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.836	0.925	6.735	-2.610	-2.610	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.036	-0.017	9.009	0.195	0.195	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.007	0.011	11.365	-0.133	-0.133	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.039	-0.005	13.247	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.858	-0.932	14.685	-0.085	-0.085	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.021	-0.015	17.129	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.003	-0.002	17.496	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.046	-0.023	20.645	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.859	-0.933	23.656	-0.092	-0.092	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.025	-0.017	19.908	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.024	-0.007	22.057	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.922	0.975	24.732	0.095	0.095	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.020	-0.009	23.111	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.891	-0.930	21.895	-0.209	-0.209	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.047	-0.013	20.735	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.018	-0.032	15.499	0.017	0.017	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.785	-0.882	16.239	-0.396	-0.396	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.053	-0.025	17.382	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.024	0.015	12.244	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.039	0.003	9.619	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.024	0.003	13.430	-0.065	-0.065	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.862	0.936	14.439	0.077	0.077	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.002	0.004	10.060	0.029	0.029	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.055	0.038	9.496	-0.291	-0.291	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.942	0.978	9.123	0.189	0.189	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.928	-0.947	4.783	-0.866	-0.808	-0.001	-0.011	-0.046	0.000
75	A	75	ILE	0	-0.024	0.009	4.680	-1.605	-1.611	-0.001	-0.037	0.043	0.000
76	A	76	LYS	1	0.966	0.993	1.990	3.676	3.108	6.825	-1.726	-4.531	-0.002
77	A	77	ILE	0	-0.009	0.008	2.555	-0.467	0.329	2.747	-0.639	-2.904	-0.003
78	A	78	VAL	0	0.011	0.006	4.820	0.104	0.123	-0.001	-0.007	-0.010	0.000
79	A	79	LEU	0	-0.015	-0.006	7.768	0.164	0.164	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.020	0.017	10.640	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.011	-0.018	13.962	0.047	0.047	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.059	-0.018	16.437	0.028	0.028	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.007	-0.010	18.856	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.012	0.009	22.324	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.045	-0.023	25.189	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	CYS	0	0.047	0.052	27.209	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.084	-0.066	30.285	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.805	-0.932	32.819	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.035	-0.024	36.226	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.030	0.004	38.589	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.890	-0.942	38.858	-0.065	-0.065	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.040	0.011	36.178	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.859	-0.927	34.575	-0.092	-0.092	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.869	0.935	33.794	0.050	0.050	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.834	-0.919	33.402	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.050	-0.034	30.307	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.053	-0.031	29.861	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.015	0.011	29.306	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.005	0.002	27.804	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.006	0.002	25.419	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.008	0.002	24.148	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.009	-0.009	23.887	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.010	-0.001	22.083	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.014	0.009	18.949	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.985	0.973	19.093	0.184	0.184	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.017	0.024	20.300	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.003	0.001	13.035	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.006	0.013	14.706	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.021	0.006	16.478	-0.066	-0.066	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.030	-0.042	16.003	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.047	-0.013	11.429	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.882	0.934	14.031	0.342	0.342	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.871	0.944	16.250	0.319	0.319	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.034	-0.030	15.158	0.053	0.053	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.011	-0.002	10.366	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.037	0.033	11.020	-0.180	-0.180	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.940	-0.965	11.706	-1.046	-1.046	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.050	-0.050	7.602	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.029	-0.013	6.126	-0.814	-0.814	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.935	-0.978	3.759	-5.206	-4.588	0.019	-0.206	-0.432	-0.001
121	A	121	ARG	1	0.819	0.909	5.574	1.335	1.335	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.021	0.017	7.140	-0.074	-0.074	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.009	-0.008	9.593	0.104	0.104	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.006	-0.003	12.074	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.019	-0.028	15.653	0.031	0.031	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.060	-0.051	17.755	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.022	-0.036	21.127	0.023	0.023	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.008	-0.005	24.237	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.014	26.767	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.020	0.008	25.245	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.087	-0.029	25.832	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.027	-0.004	28.405	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.786	-0.912	31.904	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.010	0.007	35.405	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.000	-0.003	36.790	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.890	0.942	38.376	0.046	0.046	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.739	-0.859	34.021	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.007	-0.005	37.830	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.857	-0.911	40.789	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.974	0.970	40.355	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.128	-0.055	40.547	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.002	0.008	38.120	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.018	-0.022	32.953	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.001	0.011	31.083	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.039	0.006	28.109	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.751	-0.872	22.628	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.976	-0.976	24.927	-0.130	-0.130	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.043	-0.003	27.172	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	TRP	0	0.017	0.012	23.479	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.014	0.016	29.536	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.024	0.011	31.786	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.024	0.006	34.333	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.030	-0.001	33.896	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	154	TRP	0	-0.022	-0.024	30.392	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.860	-0.934	35.298	-0.079	-0.079	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.004	0.001	38.443	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	CYS	0	-0.077	-0.013	35.062	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.010	-0.025	37.190	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.042	-0.002	38.982	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.826	-0.910	39.560	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.053	0.017	37.679	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.008	0.005	35.592	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.018	-0.029	34.727	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.053	0.050	34.722	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.003	0.001	27.648	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.033	-0.022	30.150	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.040	0.015	30.094	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.053	-0.039	28.932	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.921	0.958	22.928	0.066	0.066	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.812	0.906	25.288	0.087	0.087	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.000	-0.020	26.085	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.014	0.020	22.995	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.693	-0.804	20.506	-0.175	-0.175	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.896	0.958	21.639	0.130	0.130	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.021	0.012	23.011	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.017	-0.006	17.725	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.069	-0.054	17.061	-0.053	-0.053	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.834	-0.917	20.224	-0.216	-0.216	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.008	0.002	16.499	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.018	-0.014	14.650	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-1.001	-1.008	18.145	-0.273	-0.273	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.958	-0.977	21.301	-0.255	-0.255	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.062	-0.022	18.851	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.988	0.993	17.157	0.360	0.360	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.875	-0.930	17.128	-0.442	-0.442	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.158	-0.075	18.231	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.042	-0.027	13.425	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.952	0.993	7.523	1.947	1.947	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.063	-0.023	9.152	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.884	-0.939	9.409	-0.536	-0.536	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.049	-0.025	10.473	-0.068	-0.068	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.044	-0.031	12.714	0.021	0.021	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.022	14.221	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.011	0.001	15.104	0.028	0.028	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.041	-0.044	18.015	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.003	0.002	20.549	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.041	0.002	23.172	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.025	-0.006	26.404	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.025	-0.010	22.750	0.006	0.006	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.033	0.008	26.005	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.078	0.029	25.512	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.011	0.011	24.208	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.012	-0.012	23.872	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.022	0.020	18.373	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.009	0.000	18.942	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.819	-0.913	24.339	0.162	0.162	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.871	0.941	24.061	-0.220	-0.220	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.865	-0.939	24.454	0.150	0.150	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.002	0.010	28.140	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.887	0.965	30.624	-0.087	-0.087	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.926	0.938	30.717	-0.077	-0.077	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.027	-0.020	26.445	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.031	0.046	27.280	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.007	0.005	26.150	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.020	-0.006	28.338	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.019	0.000	28.896	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	CYS	0	0.015	0.011	27.953	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.876	-0.931	31.051	0.053	0.053	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.002	0.003	33.642	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.003	0.012	32.827	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.031	0.001	34.836	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.060	-0.026	36.596	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.022	-0.003	38.447	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.063	-0.016	36.685	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	HIS	1	0.784	0.897	38.992	-0.056	-0.056	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.025	0.012	43.160	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.049	0.006	45.622	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.049	-0.034	49.161	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.969	-0.985	50.719	0.022	0.022	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.851	-0.892	47.958	0.026	0.026	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.902	0.935	48.847	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.021	0.003	42.985	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.021	-0.009	41.145	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.936	-0.962	42.424	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.022	-0.020	35.077	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.022	0.008	36.628	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.038	0.017	33.460	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.006	0.005	30.114	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.058	0.020	28.755	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.006	-0.012	22.603	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.704	-0.804	23.294	0.163	0.163	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.013	-0.009	20.312	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.752	0.841	19.076	-0.176	-0.176	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.815	-0.904	18.171	0.207	0.207	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.008	-0.007	18.152	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.024	0.020	15.096	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.968	0.988	13.874	-0.333	-0.333	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.017	-0.015	13.394	0.044	0.044	0.000	0.000	0.000	0.000
249	A	249	HIS	0	0.009	0.006	12.126	-0.080	-0.080	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.007	0.014	8.818	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.010	-0.002	9.072	0.054	0.054	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.021	-0.018	11.034	-0.079	-0.079	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.007	0.012	3.957	-0.646	-0.208	0.056	-0.113	-0.381	0.000
254	A	254	GLN	0	-0.069	-0.034	6.379	-0.587	-0.587	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.892	0.968	7.493	-0.314	-0.314	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.992	1.001	10.020	0.494	0.494	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.894	-0.968	11.271	-0.140	-0.140	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.031	-0.026	11.593	0.010	0.010	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.000	0.019	10.044	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.030	0.013	13.155	0.047	0.047	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.084	-0.025	15.813	0.073	0.073	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.848	0.895	17.286	0.118	0.118	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.043	-0.026	15.330	0.019	0.019	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.030	0.025	19.786	0.010	0.010	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.031	-0.007	18.845	0.011	0.011	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.050	0.000	22.235	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.872	-0.928	25.778	0.065	0.065	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.003	-0.002	27.527	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.771	0.876	31.158	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.034	-0.019	32.142	0.006	0.006	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.009	0.002	35.667	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	MET	0	0.037	0.001	35.820	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.000	0.010	39.588	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.685	-0.811	37.685	0.034	0.034	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.015	-0.009	35.497	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.023	-0.005	37.867	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.765	-0.864	41.216	0.040	0.040	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.011	0.006	35.314	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.047	-0.022	36.961	0.004	0.004	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.019	-0.039	39.947	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-1.005	-1.002	41.460	0.053	0.053	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.823	-0.878	37.572	0.080	0.080	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.053	-0.026	35.333	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.004	-0.012	41.472	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.031	-0.008	41.700	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.013	0.011	39.503	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.997	1.005	44.205	-0.052	-0.052	0.000	0.000	0.000	0.000
288	A	288	GLY	0	-0.063	-0.029	46.682	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.063	-0.036	46.927	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.014	0.032	42.746	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.017	0.004	45.378	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.014	0.012	46.410	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.011	0.008	47.161	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.881	0.928	47.501	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.030	0.018	45.844	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.016	-0.007	44.107	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.109	-0.061	45.111	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.035	0.023	41.487	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.005	-0.014	37.679	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.129	-0.099	35.904	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	HIS	0	-0.014	0.010	38.344	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.044	-0.018	41.513	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.035	-0.023	39.634	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.011	-0.028	40.154	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.027	0.033	39.309	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ALA	0	-0.023	0.008	36.526	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.010	-0.005	33.697	0.006	0.006	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.037	-0.012	27.609	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.878	-0.952	29.691	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	310	ASN	0	-0.009	-0.022	24.401	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.911	0.955	25.015	0.034	0.034	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.926	0.973	21.458	0.129	0.129	0.000	0.000	0.000	0.000
313	A	313	SER	0	0.043	-0.021	20.634	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.848	0.935	20.267	-0.024	-0.024	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.898	0.957	21.441	0.049	0.049	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.036	-0.015	17.221	0.009	0.009	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.021	0.013	15.830	0.015	0.015	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.048	-0.021	16.921	0.039	0.039	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.044	-0.023	16.559	0.029	0.029	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.931	0.960	20.292	-0.095	-0.095	0.000	0.000	0.000	0.000
321	A	321	PHE	0	-0.013	-0.005	20.234	0.014	0.014	0.000	0.000	0.000	0.000
322	A	322	ARG	1	0.970	0.994	21.463	-0.210	-0.210	0.000	0.000	0.000	0.000
323	A	323	ASN	0	0.027	0.020	26.521	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.017	-0.004	30.032	0.007	0.007	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.991	0.995	32.139	-0.077	-0.077	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.890	-0.956	28.575	0.139	0.139	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.038	-0.029	26.811	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.026	0.023	29.128	0.003	0.003	0.000	0.000	0.000	0.000
329	A	329	ASH	0	-0.055	-0.064	32.415	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.811	-0.904	27.735	0.156	0.156	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.061	-0.041	29.643	0.005	0.005	0.000	0.000	0.000	0.000
332	A	332	ALA	0	0.051	0.013	30.594	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	SER	0	-0.032	-0.016	31.999	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	GLN	0	-0.022	-0.018	26.168	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.025	0.011	31.602	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.026	0.009	34.001	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.906	0.942	32.520	-0.136	-0.136	0.000	0.000	0.000	0.000
338	A	338	PHE	0	0.000	0.008	32.644	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.955	-0.983	34.890	0.069	0.069	0.000	0.000	0.000	0.000
340	A	340	GLY	0	-0.028	-0.007	37.815	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.891	0.949	39.584	-0.071	-0.071	0.000	0.000	0.000	0.000
342	A	342	ILE	0	-0.019	-0.002	37.457	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)